C6H5-N=C=S





























 








Nitrogen


Nuclear Quadrupole Coupling Constants


in Phenyl Isothiocyanate


 








 








 








Calculation of the nitrogen nqcc's in phenyl isothiocyanate was made here on a structure obtained by B3LYP/6-311+G(3df,3pd) optimization.  These are compared in Table 1 with the experimental nqcc's [1,2].  Structure parameters are given in Z-matrix format in Table 2, rotational constants in Table 3.


 








In Table 1, subscripts a,b,c refer to the principal axes of the inertia tensor; x,y,z to the principal axes of the nqcc tensor.  ETA = (Xxx - Xyy)/Xzz.  (degrees) is the angle between its subscripted parameters.  RMS is the root mean square difference between calculated and experimental diagonal nqcc's (percentage of the average of the magnitudes of the experimental nqcc's).  RSD is the calibration residual standard deviation of the B3PW91/6-311+G(df,pd) model for calculation of the nitrogen efg's/nqcc's. 


 








 








 








Table 1. 14N nqcc's in Phenyl Isothiocyanate (MHz).  Calculation was made on B3LYP/6-311+G(3df,3pd) optimized structure.
 










Calc.
Expt. [1]
Expt. [2]
 








Xaa
1.935
1.925(14)
1.935(1)


Xbb - 1.436 - 1.434(18) -
1.452(1)


Xcc - 0.499 - 0.491(18) -
0.483(1)


|Xab|

0.112














RMS


0.008 (0.6 %)
0.013 (1.0 %)


RSD
0.030 (1.3 %)














Xxx - 1.440





Xyy - 0.499





Xzz
1.939





ETA - 0.485





a,z
  1.90






a,N=C
15.86






z,N=C
17.76















 








 

Table 2. Phenyl Isothiocyanate: B3LYP/6-311+G(3df,3pd) optimized structure parameters ( and degrees).




 C
 C,1,B1
 C,2,B2,1,A1
 C,3,B3,2,A2,1,D1,0
 C,4,B4,3,A3,2,D2,0
 C,1,B5,2,A4,3,D3,0
 H,1,B6,6,A5,5,D4,0
 H,2,B7,1,A6,6,D5,0
 H,3,B8,2,A7,1,D6,0
 H,4,B9,3,A8,2,D7,0
 H,5,B10,4,A9,3,D8,0
 N,6,B11,1,A10,2,D9,0
 C,12,B12,6,A11,1,D10,0
 S,13,B13,12,A12,6,D11,0





 B1=1.38729097
 B2=1.39062856
 B3=1.39160261
 B4=1.38645525
 B5=1.39603
 B6=1.08046214
 B7=1.08138341
 B8=1.08107677
 B9=1.08154862
 B10=1.08080553
 B11=1.38039945
 B12=1.18884893
 B13=1.57701462
 A1=120.44341698
 A2=119.70390997
 A3=120.52636443
 A4=119.66858667
 A5=119.17662285
 A6=119.45348497
 A7=120.17823431
 A8=120.09226781
 A9=120.96680494
 A10=119.28253508
 A11=152.30185135
 A12=176.23753417
 D1=0.
 D2=0.
 D3=0.
 D4=180.
 D5=180.
 D6=180.
 D7=180.
 D8=180.
 D9=180.
 D10=180.
 D11=180.






 








 














Table 3.  Phenyl Isothiocyanate:  Rotational Constants (MHz).







Calc.
  Expt. [1]
  Expt. [1]






A
5430.
5219.03(38)
5218.6948(5)

B
  619.
  634.4716(16)
  634.47256(3)

C
  555.
  565.6340(17)
  565.63308(3)



 









 








[1] W.Kasten and H.Dreizler, Z.Naturforsch. 42a,79(1987).


[2] W.Sun, W.G.D.P.Silva, and J.van Wijngaarden, J.Phys.Chem. A, 123(12),2351(2019).

 








 









C6H5N=C=O
HN=C=S
CH3N=C=S
(CH3)3CN=C=S










 








Table of Contents




Molecules/Nitrogen




 








 













C6H5NCS.html






Last Modified 16 March 2019